3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C22H27N5OS — CID 15067664

IUPAC3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(CSC)c(c34)C[C@H]2N(C#N)C1
InChIInChI=1S/C22H27N5OS/c1-4-26(5-2)22(28)24-14-9-16-15-7-6-8-18-21(15)17(19(25-18)12-29-3)10-20(16)27(11-14)13-23/h6-9,14,20,25H,4-5,10-12H2,1-3H3,(H,24,28)/t14-,20+/m0/s1
InChIKeyGEQAJZYPWJGJEZ-VBKZILBWSA-N
MW409.56 g/mol
LogP3.56
Rot. Bonds5

About 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 15067664) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID15067664
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(CSC)c(c34)C[C@H]2N(C#N)C1
InChIInChI=1S/C22H27N5OS/c1-4-26(5-2)22(28)24-14-9-16-15-7-6-8-18-21(15)17(19(25-18)12-29-3)10-20(16)27(11-14)13-23/h6-9,14,20,25H,4-5,10-12H2,1-3H3,(H,24,28)/t14-,20+/m0/s1
InChIKeyGEQAJZYPWJGJEZ-VBKZILBWSA-N
XLogP3.56
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl (6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
CID 70395871
3-[(6aR)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57308945
1,1-diethyl-3-[(9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 12917881
3-[(6aR,9S)-5-bromo-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 154521131
CID 167513644
CID 167513644
3-[(6aR,9R)-7-methyl-4-prop-2-ynyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 42630751
N-(5-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-2-(hydroxymethyl)butanamide
CID 122416721
N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-hydroxy-2-methylpropanamide
CID 129212301
3-[(6aR,9S)-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 15745469
N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(hydroxymethyl)butanamide
CID 129212300
N-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2,2-dimethylpropanamide
CID 70406383
N-[(6aR)-7-methyl-5-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propanamide
CID 129213359

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 15067664) is 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]c(CSC)c(c34)C[C@H]2N(C#N)C1.
What is the InChIKey of 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is GEQAJZYPWJGJEZ-VBKZILBWSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-4-26(5-2)22(28)24-14-9-16-15-7-6-8-18-21(15)17(19(25-18)12-29-3)10-20(16)27(11-14)13-23/h6-9,14,20,25H,4-5,10-12H2,1-3H3,(H,24,28)/t14-,20+/m0/s1.
What are the key properties of 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 409.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-7-cyano-5-(methylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 15067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).